amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

C29H32N2O4 — CID 70916978

About amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate

amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (PubChem CID 70916978) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

Molecular Properties

• Compound Name: amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• PubChem CID: 70916978
• Molecular Formula: C29H32N2O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.24
• IUPAC Name: amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate
• SMILES: CCc1cccc(OCc2c(C3CC3)cc(C3CC3)c(=O)n2CCc2ccc(C(=O)ON)cc2)c1
• InChI: InChI=1S/C29H32N2O4/c1-2-19-4-3-5-24(16-19)34-18-27-25(21-10-11-21)17-26(22-12-13-22)28(32)31(27)15-14-20-6-8-23(9-7-20)29(33)35-30/h3-9,16-17,21-22H,2,10-15,18,30H2,1H3
• InChIKey: CTSHRLDGWGFALI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The IUPAC name of amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate (CID 70916978) is amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate.

What is the SMILES notation for amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The canonical SMILES for amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is CCc1cccc(OCc2c(C3CC3)cc(C3CC3)c(=O)n2CCc2ccc(C(=O)ON)cc2)c1.

What is the InChIKey of amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

The InChIKey is CTSHRLDGWGFALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-2-19-4-3-5-24(16-19)34-18-27-25(21-10-11-21)17-26(22-12-13-22)28(32)31(27)15-14-20-6-8-23(9-7-20)29(33)35-30/h3-9,16-17,21-22H,2,10-15,18,30H2,1H3.

What are the key properties of amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate?

amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate has a molecular weight of 472.59 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for amino 4-[2-[3,5-dicyclopropyl-2-[(3-ethylphenoxy)methyl]-6-oxo-1-pyridinyl]ethyl]benzoate is sourced from PubChem (CID 70916978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).